(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25ClO6S — CID 71110650

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3sccc3c2Cl)cc1
InChIInChI=1S/C23H25ClO6S/c1-2-29-14-5-3-12(4-6-14)9-13-10-16(23-15(18(13)24)7-8-31-23)22-21(28)20(27)19(26)17(11-25)30-22/h3-8,10,17,19-22,25-28H,2,9,11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyAZPHXEUMUOTBID-VOFPXKNKSA-N
MW464.97 g/mol
LogP3.06
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110650) has the molecular formula C23H25ClO6S and a molecular weight of 464.97 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110650
Molecular FormulaC23H25ClO6S
Molecular Weight464.97 g/mol
Exact Mass464.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3sccc3c2Cl)cc1
InChIInChI=1S/C23H25ClO6S/c1-2-29-14-5-3-12(4-6-14)9-13-10-16(23-15(18(13)24)7-8-31-23)22-21(28)20(27)19(26)17(11-25)30-22/h3-8,10,17,19-22,25-28H,2,9,11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
InChIKeyAZPHXEUMUOTBID-VOFPXKNKSA-N
XLogP3.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076982
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-hydroxy-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123498421
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410045
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-3-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137410122
(2S,3R,4R,5S)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3,3-dimethyl-2H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163918938
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110650) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3sccc3c2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AZPHXEUMUOTBID-VOFPXKNKSA-N. The full InChI is InChI=1S/C23H25ClO6S/c1-2-29-14-5-3-12(4-6-14)9-13-10-16(23-15(18(13)24)7-8-31-23)22-21(28)20(27)19(26)17(11-25)30-22/h3-8,10,17,19-22,25-28H,2,9,11H2,1H3/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.97 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-1-benzothiophen-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).